N-cyclopentyl-4-(4-{[3-(1H-indazol-1-yl)propyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 638716
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: n1n(c2c(c1)cccc2)CCCNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1ncc2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C27H35N5O/c33-27(30-24-7-2-3-8-24)21-10-12-25(13-11-21)31-18-14-23(15-19-31)28-16-5-17-32-26-9-4-1-6-22(26)20-29-32/h1,4,6,9-13,20,23-24,28H,2-3,5,7-8,14-19H2,(H,30,33)
• InChIKey: YODNQSRRSGQCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(4-{[3-(1H-indazol-1-yl)propyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-4-(4-{[3-(indazol-1-yl)propyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-cyclopentyl-4-(4-{[3-(1H-indazol-1-yl)propyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2291085
• LogD (pH = 7.4): 0.6489786
• Log P: 3.4624846
• Molar Refractivity: 145.2168 cm^3
• Polarizability: 52.163113 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -6.92
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8